(3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C29H38N6O6 — CID 160987644

About (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

(3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 160987644) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• PubChem CID: 160987644
• Molecular Formula: C29H38N6O6
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• SMILES: CC(=O)[C@@H](O)CC(=O)O.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C24H30N6O2.C5H8O4/c1-16(2)32-21-14-30(15-21)23(31)8-7-18-5-6-19(11-17(18)3)22-9-10-25-24(28-22)27-20-12-26-29(4)13-20;1-3(6)4(7)2-5(8)9/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);4,7H,2H2,1H3,(H,8,9)/t;4-/m.0/s1
• InChIKey: VOHNJOQDZPQPHZ-VWMHFEHESA-N
• XLogP: 2.91
• TPSA: 159.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The IUPAC name of (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 160987644) is (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

What is the SMILES notation for (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The canonical SMILES for (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is CC(=O)[C@@H](O)CC(=O)O.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The InChIKey is VOHNJOQDZPQPHZ-VWMHFEHESA-N. The full InChI is InChI=1S/C24H30N6O2.C5H8O4/c1-16(2)32-21-14-30(15-21)23(31)8-7-18-5-6-19(11-17(18)3)22-9-10-25-24(28-22)27-20-12-26-29(4)13-20;1-3(6)4(7)2-5(8)9/h5-6,9-13,16,21H,7-8,14-15H2,1-4H3,(H,25,27,28);4,7H,2H2,1H3,(H,8,9)/t;4-/m.0/s1.

What are the key properties of (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

(3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 566.66 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-4-oxopentanoic acid;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 160987644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).